N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C21H33IN6O — CID 111242230

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-22-21(23-11-5-6-18-16-24-25-17(18)2)27-14-12-26(13-15-27)19-7-9-20(28-3)10-8-19;/h7-10,16H,4-6,11-15H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyLNIQJRRATLNKFS-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.07
Rot. Bonds7

About N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111242230) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111242230
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-22-21(23-11-5-6-18-16-24-25-17(18)2)27-14-12-26(13-15-27)19-7-9-20(28-3)10-8-19;/h7-10,16H,4-6,11-15H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyLNIQJRRATLNKFS-UHFFFAOYSA-N
XLogP3.07
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide
CID 111185994
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N-ethyl-4-methyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperidine-1-carboximidamide
CID 111210091
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111243310
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111242230) is N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cn[nH]c1C)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LNIQJRRATLNKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-4-22-21(23-11-5-6-18-16-24-25-17(18)2)27-14-12-26(13-15-27)19-7-9-20(28-3)10-8-19;/h7-10,16H,4-6,11-15H2,1-3H3,(H,22,23)(H,24,25);1H.
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111242230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).